GENERAL INFO

Title: 000122762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 O 9 P 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2125.70105918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.2509 2.7701 5.4060 20.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7774 -162.5295 -185.3868 32.2128 31.4223 -5.4176

JOB |

Energies

Energy Value Units
SCF Done: -2125.70100931 Eh
Zero-point correction 0.426634 Eh
Thermal correction to Energy 0.457876 Eh
Thermal correction to Enthalpy 0.458821 Eh
Thermal correction to Gibbs Free Energy 0.362812 Eh
Sum of electronic and zero-point Energies -2125.274376 Eh
Sum of electronic and thermal Energies -2125.243133 Eh
Sum of electronic and thermal Enthalpies -2125.242189 Eh
Sum of electronic and thermal Free Energies -2125.338197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.5860 -3.5672 -3.3474 20.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1201 -172.8173 -174.0292 -22.9677 -42.6668 0.2092

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